3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide

C25H21NO4 — CID 3976635

IUPAC3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C25H21NO4/c1-2-3-13-30-18-8-6-7-16(14-18)25(29)26-17-11-12-21-22(15-17)24(28)20-10-5-4-9-19(20)23(21)27/h4-12,14-15H,2-3,13H2,1H3,(H,26,29)
InChIKeyBHWPEGRREYUTGZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.89
Rot. Bonds6

About 3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide

3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide (PubChem CID 3976635) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide
PubChem CID3976635
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C25H21NO4/c1-2-3-13-30-18-8-6-7-16(14-18)25(29)26-17-11-12-21-22(15-17)24(28)20-10-5-4-9-19(20)23(21)27/h4-12,14-15H,2-3,13H2,1H3,(H,26,29)
InChIKeyBHWPEGRREYUTGZ-UHFFFAOYSA-N
XLogP4.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 54781128
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CID 4955059
3-butoxy-N-(4-heptoxyphenyl)benzamide
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3-butoxy-N-(3-ethoxyphenyl)benzamide
CID 17098184
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CID 26157613
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126
3-[(3-butoxybenzoyl)amino]-N-propylbenzamide
CID 17222720
3-butoxy-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 17232374
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-(3-amino-4-methoxyphenyl)-3-butoxybenzamide
CID 50878655

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide?
The IUPAC name of 3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide (CID 3976635) is 3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide.
What is the SMILES notation for 3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide?
The canonical SMILES for 3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide is CCCCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide?
The InChIKey is BHWPEGRREYUTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-2-3-13-30-18-8-6-7-16(14-18)25(29)26-17-11-12-21-22(15-17)24(28)20-10-5-4-9-19(20)23(21)27/h4-12,14-15H,2-3,13H2,1H3,(H,26,29).
What are the key properties of 3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide?
3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide has a molecular weight of 399.45 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide is sourced from PubChem (CID 3976635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).